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Compound Detail

CHEMBL5281422

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C[C@H]1[C@H](OC(=O)CCC(=O)Oc2ccc3c(C(F)(F)F)cc(=O)oc3c2)O[C@@H]2C[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5281422
Phase Preclinical
Structure Type MOL
InChI Key JVACBUPTZKIUEP-HAENSQCNSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

594.6
MW (Da)
5.71
ALogP
9
HBA
0
HBD
110.5
PSA (Ų)
0.19
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H33F3O9
MW 594.58
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness 1.40

Activity Summary

IC50 3 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-MEL3
CHEMBL614920
 IC50 5.44 5.44 3600.0 1
SK-MEL-28
CHEMBL614919
 IC50 5.17 5.17 6840.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-MEL3 IC50 = 3600.0 nM 5.44 Anticancer activity against human SK-MEL3 cells assessed as reduction in cell vi... 37197457
SK-MEL-28 IC50 = 6840.0 nM 5.17 Anticancer activity against human SK-MEL-28 cells assessed as reduction in cell ... 37197457

Literature References

PubMed DOI Target Context # Activities
37197457 10.1021/acsmedchemlett.3c00019 Unchecked 2
37197457 10.1021/acsmedchemlett.3c00019 SK-MEL3 1
37197457 10.1021/acsmedchemlett.3c00019 SK-MEL-28 1

Data from ChEMBL 36 via Core Engine